Task 38641107
| Name | BACE_A04_A35_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND4734_0 |
| Workunit | 31588341 |
| Created | 2 May 2026, 6:32:32 UTC |
| Sent | 2 May 2026, 6:32:49 UTC |
| Report deadline | 7 May 2026, 6:32:49 UTC |
| Received | 3 May 2026, 5:08:22 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638317 |
| Run time | 2 hours 59 min 59 sec |
| CPU time | 2 hours 59 min 59 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 45,026.07 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 689.05 MB |
| Peak swap size | 9.94 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:19:51 (26508): wrapper (7.9.26016): starting
08:19:51 (26508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A35_0.pdb
QB_A04_A35_0.xml
QB_A04_A35.inpcrd
QB_A04_A35_input.yaml
QB_A04_A35.pdb
QB_A04_A35.prmtop
QB_A04_A35_sys.xml
run.bat
run.sh
08:19:52 (26508): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:19:52 (26508): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\1\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\1\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
12:38:48 (21980): wrapper (7.9.26016): starting
12:38:48 (21980): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\1\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
14:06:58 (21980): C:/Windows/system32/cmd.exe exited; CPU time 5461.281250
14:06:58 (21980): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 101831538 bytes.
Dumping objects ->
{1812} normal block at 0x000001F94C0F4910, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1801} normal block at 0x000001F94C0F4AD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1790} normal block at 0x000001F94C0F4F30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1779} normal block at 0x000001F94C0F48A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1768} normal block at 0x000001F94C0F4C90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1737} normal block at 0x000001F94C0F47A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1726} normal block at 0x000001F94C0DD090, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1723} normal block at 0x000001F94C0F5910, 8 bytes long.
Data: < yL > 00 00 79 4C F9 01 00 00
{1003} normal block at 0x000001F94C0DAF50, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{304} normal block at 0x000001F94C0F55A0, 8 bytes long.
Data: <@j L > 40 6A 0F 4C F9 01 00 00
{295} normal block at 0x000001F94C0E1B90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001F94C0F5DC0, 16 bytes long.
Data: <Hi L > 48 69 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F94C0F5D70, 16 bytes long.
Data: < i L > 20 69 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F94C0F0F70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001F94C0F5B40, 16 bytes long.
Data: < h L > F8 68 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F94C0F5EB0, 16 bytes long.
Data: < h L > D0 68 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F94C0F5640, 16 bytes long.
Data: < h L > A8 68 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F94C0F5A50, 16 bytes long.
Data: < h L > 80 68 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F94C0F4DE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001F94C0F55F0, 16 bytes long.
Data: <8G L > 38 47 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F94C0F0F10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001F94C0F5AA0, 16 bytes long.
Data: < G L > 10 47 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F94C0F5E60, 16 bytes long.
Data: < F L > E8 46 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F94C0F5CD0, 16 bytes long.
Data: < F L > C0 46 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F94C0F5A00, 16 bytes long.
Data: < F L > 98 46 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F94C0F5B90, 16 bytes long.
Data: <pF L > 70 46 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F94C0F6220, 16 bytes long.
Data: <HF L > 48 46 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F94C0F0CD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001F94C0F63B0, 16 bytes long.
Data: < F L > 20 46 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F94C0F4620, 320 bytes long.
Data: < c L L > B0 63 0F 4C F9 01 00 00 D0 0C 0F 4C F9 01 00 00
{274} normal block at 0x000001F94C0F5C80, 16 bytes long.
Data: <`h L > 60 68 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F94C0F60E0, 16 bytes long.
Data: <8h L > 38 68 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F94C0F10F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001F94C0F5550, 16 bytes long.
Data: < h L > 10 68 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F94C0F1390, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001F94C0F56E0, 16 bytes long.
Data: <Xg L > 58 67 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F94C0F5C30, 16 bytes long.
Data: <0g L > 30 67 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F94C0F5870, 16 bytes long.
Data: < g L > 08 67 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F94C0F62C0, 16 bytes long.
Data: < f L > E0 66 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F94C0F6400, 16 bytes long.
Data: < f L > B8 66 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F94C0F6040, 16 bytes long.
Data: < f L > 90 66 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F94C0F6090, 16 bytes long.
Data: <@K L > 40 4B 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F94C0F4B40, 40 bytes long.
Data: < ` L G L > 90 60 0F 4C F9 01 00 00 A0 47 0F 4C F9 01 00 00
{260} normal block at 0x000001F94C0F5FF0, 16 bytes long.
Data: <pf L > 70 66 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F94C0F5E10, 16 bytes long.
Data: <Hf L > 48 66 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F94C0F0C10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001F94C0F5500, 16 bytes long.
Data: < f L > 20 66 0F 4C F9 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F94C0F6620, 992 bytes long.
Data: < U L L > 00 55 0F 4C F9 01 00 00 10 0C 0F 4C F9 01 00 00
{92} normal block at 0x000001F94C0F0EB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001F94C0ED5B0, 16 bytes long.
Data: <` L > 60 B4 0D 4C F9 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001F94C0DB460, 40 bytes long.
Data: < L L > B0 D5 0E 4C F9 01 00 00 B0 0E 0F 4C F9 01 00 00
{67} normal block at 0x000001F94C0EDDD0, 16 bytes long.
Data: < ] > 80 EA 5D A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F94C0ED3D0, 16 bytes long.
Data: <@ ] > 40 E9 5D A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F94C0ED970, 16 bytes long.
Data: < WZ > F8 57 5A A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F94C0ED560, 16 bytes long.
Data: < WZ > D8 57 5A A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F94C0EDB50, 16 bytes long.
Data: <P Z > 50 04 5A A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F94C0ED510, 16 bytes long.
Data: <0 Z > 30 04 5A A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F94C0EDB00, 16 bytes long.
Data: < Z > E0 02 5A A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F94C0ECF70, 16 bytes long.
Data: < Z > 10 04 5A A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F94C0ED100, 16 bytes long.
Data: <p Z > 70 04 5A A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F94C0ED290, 16 bytes long.
Data: < X > 18 C0 58 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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